(2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C47H75N3O5 — CID 162791440

About (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162791440) has the molecular formula C47H75N3O5 and a molecular weight of 762.13 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162791440
• Molecular Formula: C47H75N3O5
• Molecular Weight: 762.13 g/mol
• Exact Mass: 761.57
• IUPAC Name: (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCCC(C(=O)O)[C@H](O)CC[C@@]2(O)C[C@@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc([C@H](C)C[C@@H](C)C3CCCC3)c[nH]2)[C@H](O)C1
• InChI: InChI=1S/C47H75N3O5/c1-4-5-7-12-34-17-18-38(44(52)26-34)15-8-6-9-16-42(46(53)54)43(51)19-21-47(55)30-36(24-35-20-22-49-45(48)27-35)25-40(47)29-41-28-39(31-50-41)33(3)23-32(2)37-13-10-11-14-37/h17-18,20,22,27-28,31-34,36-38,40,42-44,50-52,55H,4-16,19,21,23-26,29-30H2,1-3H3,(H2,48,49)(H,53,54)/t32-,33-,34-,36+,38-,40+,42?,43-,44-,47-/m1/s1
• InChIKey: HOXPTHSZJQBOPW-OSFFDKTKSA-N
• XLogP: 9.78
• TPSA: 152.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.13
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162791440) is (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is CCCCC[C@@H]1C=C[C@@H](CCCCCC(C(=O)O)[C@H](O)CC[C@@]2(O)C[C@@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc([C@H](C)C[C@@H](C)C3CCCC3)c[nH]2)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is HOXPTHSZJQBOPW-OSFFDKTKSA-N. The full InChI is InChI=1S/C47H75N3O5/c1-4-5-7-12-34-17-18-38(44(52)26-34)15-8-6-9-16-42(46(53)54)43(51)19-21-47(55)30-36(24-35-20-22-49-45(48)27-35)25-40(47)29-41-28-39(31-50-41)33(3)23-32(2)37-13-10-11-14-37/h17-18,20,22,27-28,31-34,36-38,40,42-44,50-52,55H,4-16,19,21,23-26,29-30H2,1-3H3,(H2,48,49)(H,53,54)/t32-,33-,34-,36+,38-,40+,42?,43-,44-,47-/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 762.13 g/mol, XLogP of 9.78, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-3-[(1R,2S,4R)-4-[(2-amino-4-pyridinyl)methyl]-2-[[4-[(2R,4R)-4-cyclopentylpentan-2-yl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162791440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).